Field of the Invention
The invention pertains to identifying real-world conformational, protonation and solvent effects of proteins further to identify binding characteristics between one or more proteins and targets therefore, such as drug molecules or other active agents or ligands.
Description of Related Art
Identifying in advance how a drug molecule will interact with conformations of its target protein or proteins, in vivo, has been challenging up until the present invention. Theoretical models alone are virtually impossible to use, given the unpredictable conformations of proteins or their protonation and solvent effects, that is, the chemical as well as the physical behavior of the protein or proteins in vivo. X-ray crystallography can image a target protein to an extent but cannot provide enough information about epitopes, protonation or solvent effects to confirm details of reactivity with a ligand (drug molecule) of interest. Other tests besides X-ray crystallography, such as without limitation gel- or chemiluminescence-imaging, nuclear magnetic resonance (NMR) imaging or Western Blot testing, give even less structural information than X-ray crystallography does. NMR can “see” protons but is quite limited as to the size and types of structures on can characterize with it. One particular study technique, neutron diffraction, can indeed correctly assess proteins in a sophisticated way, but neutron diffraction is extremely laborious and time-consuming, not to mention costly, and will therefore always be untenable as a method to diagnose real-world protein states in any sort of real-world investigation. Prior to the present technology, therefore, a need persisted for a practical and reliable diagnostic that could assess a real world protein or protein, in vitro or in vivo, to identify all of its conformation, protonation and solvent effects exactly as they behave in real life, further to identify how the protein in fact reacts with a target ligand (drug molecule or other active agent)—not just theoretical projections or models.